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| Thesis Name： |
A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction |
| Usage： |
the two-component Breit–Pauli Hamiltonian |
| Keyword： |
relativistic corrections; coupled cluster calculations; spin-spin coupling; HF calculations; hydroge |
| Remarks： |
First-order relativistic corrections to the energy of closed-shell molecular systems are calculated, using all terms in the two-component Breit–Pauli Hamiltonian. In particular, we present the first implementation of the two-electron Breit orbit–orbit integrals, thus completing the first-order relativistic corrections within the two-component Pauli approximation. Calculations of these corrections are presented for a series of small and light molecules, at the Hartree–Fock and coupled-cluster levels of theory. Comparisons with four-component Dirac–Coulomb–Breit calculations demonstrate that the full Breit–Pauli energy corrections represent an accurate approximation to a fully relativistic treatment of such systems. The Breit interaction is dominated by the spin–spin interaction, the orbit–orbit interaction contributing only about 10% to the total two-electron relativistic correction in molecules consisting of light atoms. However, the relative importance of the orbit–orbit interaction increases with increasing nuclear charge, contributing more than 20% in H2S |
| Original file： |
No File
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Promulgator Detail |
| Full name: |
hichem |
| Country: |
CN |
| City: |
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| Company Name: |
hichem |
| Homepage: |
http://www.teloon.com |
| E-mail: |
reply |
| Phone: |
86-411-82819585 |
| Fax: |
86-411-82819612 |
| Company Address: |
Renming Road, Dalian city, Lianning pro,china |
| Zip/Postal Code: |
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| Introduction: |
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